Effects of molecular simulation parameters on predicting gas separation performance of ZIFs

BACKGROUNDA significant number of molecular simulation studies exist in the literature for assessing single-component gas adsorption capacities of ZIFs and all these simulations were performed using different force field parameters. In this study, molecular simulations were carried out to predict both adsorption-based and membrane-based separation performances of ZIF-68 and ZIF-69 for CH4/H-2, CH4/N-2, CO2/CH4, CO2/H-2 and CO2/N-2 mixtures using three different force fields.